4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid

C13H17F2NO3 — CID 114017930

IUPAC4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCOCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-3-16(7-8-19-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyVAQZJSNZNOSLAC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid

4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid (PubChem CID 114017930) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
PubChem CID114017930
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCOCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-3-16(7-8-19-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyVAQZJSNZNOSLAC-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
1-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]ethanone
CID 63697407
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934654
4-[2-ethoxyethyl(ethyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244374
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
6-[bis(2-ethoxyethyl)amino]-2-methylpyridine-3-carboxylic acid
CID 82960320
2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690234

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid (CID 114017930) is 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid is CCOCCN(CC)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is VAQZJSNZNOSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-16(7-8-19-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid?
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 114017930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).